Molcas Forum

dommett110

Member

Registered: 2017-03-01

Posts: 16

[SOLVED] Molden files with CASSCF/CASPT2 QMMM Tinker

Hello,

I am a running single point CASSCF followed by CASPT2 job using the QMMM interface with tinker. I am using Molcas v8.

When I do geometry optimisations with CASSCF, $Project.rasscf.molden files are produced, which are useful in checking my active space.

I would like to do the same for my single point CASPT2 and CASSCF jobs (geometries not obtained with CASSCF), but no rasscf.molden
files are produced. My input file reads:

>EXPORT TINKER=$MOLCAS/tinker/bin
>COPY $CurrDir/$Project.xyz $WorkDir/$Project.xyz
>COPY $CurrDir/$Project.key $WorkDir/$Project.key
>>> EXPORT MOLCAS_MAXITER=300
&Gateway
        Tinker
        Basis = 6-31G*
        Group = Nosym

&SEWARD
&Espf
        External = Tinker
&SCF
&RASSCF
LumOrb
Spin = 1; Charge=0; Nactel = 12 0 0; Inactive = 45; Ras2 = 12
CiRoot
5 5 1
&CASPT2
  MultiState=  5 1 2 3 4 5
  MAXIter=200
&RASSI
EJOB

Does anyone have any suggestions as to why no molden files are produced from this job? In the $Project.log file, it specifically says

Molden files will not be produced

Thanks in advance

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 59

Website

Re: [SOLVED] Molden files with CASSCF/CASPT2 QMMM Tinker

Hi,
Are you using the MOLCAS_MOLDEN env variable?

dommett110

Member

Registered: 2017-03-01

Posts: 16

Re: [SOLVED] Molden files with CASSCF/CASPT2 QMMM Tinker

Hi Niko,

Thanks for your reply. No I have not set the MOLCAS_MOLDEN env variable, how is this done? I have never done this in vacuum calculations and the molden files are always automatically generated.

Thanks

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 59

Website

Re: [SOLVED] Molden files with CASSCF/CASPT2 QMMM Tinker

Just have a try with:
> EXPORT MOLCAS_MOLDEN=ON
in your input script.

dommett110

Member

Registered: 2017-03-01

Posts: 16

Re: [SOLVED] Molden files with CASSCF/CASPT2 QMMM Tinker

Hi Niko,

That worked - thanks very much for your help its much appreciated!

Cheers